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dpdata label system read ase db file #115

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@jwz360 jwz360 commented Sep 9, 2020

convert ase db to dpdata label system

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You need to add dpdata/ase under this line

dpdata/setup.py

Lines 27 to 40 in f150dd1

packages=['dpdata',
'dpdata/vasp',
'dpdata/lammps',
'dpdata/md',
'dpdata/deepmd',
'dpdata/qe',
'dpdata/siesta',
'dpdata/gaussian',
'dpdata/cp2k',
'dpdata/xyz',
'dpdata/pwmat',
'dpdata/amber',
'dpdata/fhi_aims',
'dpdata/gromacs'

@amcadmus amcadmus changed the base branch from master to devel September 10, 2020 06:01
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documentation and unittest are required.

'dpdata/xyz',
'dpdata/pwmat',
'dpdata/amber',
'dpdata/fhi_aims',
'dpdata/gromacs'],
'dpdata/gromacs',
'dpdata/ase'
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You need to use another directory name instead of ase, otherwise it will be conflict with the ase package when you import ase package in this directory.

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amcadmus commented Oct 9, 2020

Your change to the code should be based on branch "devel" rather than master.

we do not want to merge some of changes on master into devel

njzjz added a commit to njzjz/dpdata that referenced this pull request Jul 9, 2021
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3 participants